GENERAL INFO

Title: 000261245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.183150794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8505 0.4365 -0.1278 0.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3086 -116.1344 -114.6285 -10.8111 0.6766 4.4806

JOB |

Energies

Energy Value Units
SCF Done: -826.183166004 Eh
Zero-point correction 0.321827 Eh
Thermal correction to Energy 0.339972 Eh
Thermal correction to Enthalpy 0.340916 Eh
Thermal correction to Gibbs Free Energy 0.274376 Eh
Sum of electronic and zero-point Energies -825.861339 Eh
Sum of electronic and thermal Energies -825.843194 Eh
Sum of electronic and thermal Enthalpies -825.842250 Eh
Sum of electronic and thermal Free Energies -825.908790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7765 0.5560 0.1338 0.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4469 -119.4772 -114.3000 9.4062 -0.5798 -4.6257

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